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CAS 1146699-63-9 1,2,4-Oxadiazole, 3-(3-fluoro-4-Methylphenyl)- molecular structure lightbox
CAS RN: 1146699-63-9

1,2,4-Oxadiazole, 3-(3-fluoro-4-Methylphenyl)-

  • Product code: SSC-014367
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1146699-63-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1146699-63-9 / 3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

3-(3-Fluoro-4-methylphenyl)-1,2,4-oxadiazole | DTXSID30716748 | RefChem:92309

Standard CAS: 1146699-63-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1146699-63-9
Multi CAS
No
Molecular Formula
C9H7FN2O
Molecular Weight
178.160000
Exact Mass
178.054241
SMILES
CC1=C(C=C(C=C1)C2=NOC=N2)F
InChI
InChI=1S/C9H7FN2O/c1-6-2-3-7(4-8(6)10)9-11-5-13-12-9/h2-5H,1H3
InChIKey
YCWDOQVXUVNYLQ-UHFFFAOYSA-N
Synonyms
3-(3-Fluoro-4-methylphenyl)-1,2,4-oxadiazole DTXSID30716748 RefChem:92309 DTXCID40667494 695-095-4

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.43
TPSA
38.92

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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